Molecular Dynamics Simulations at Constant Temperature and Pressure
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It is explained how the molecular dynamics methods have been modified to carry out simulations at constant temperature and pressure. The limitations and inconveniences encountered in the ordinary molecular dynamics simulations due to the use of the microcanonical ensemble and the difference between the statistical ensembles are pointed out. We discuss in detail three typical methods ( extended system, constraint, and stochastic methods) developed to resolve the problem. The integration algorithms, the choice of an appropriate value for a mass parameter introduced in the extended system method, and the dynamical properties are also discussed.
KeywordsCanonical Ensemble Extended System Heat Bath Molecular Dynamic Method Total Kinetic Energy
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- G.W.Gear, Numerical Initial Value Problems in Ordinary Differential Equations (Prentice Hall) 1971, chap.9.Google Scholar